ChemDB: Chemical Search
Download
Chemical ID: 5882443
Chemical ID:
5882443
Name [?]:
2-[[2-(4-chlorophenoxy)acetyl]-isobutyl-amino]-N-[2-(4-methoxyphenyl)-5-tert-butyl-pyrazol-3-yl]-acetamide
SMILES [?]:
CC(C)CN(CC(=O)Nc1cc(nn1c2ccc(cc2)OC)C(C)(C)C)C(=O)COc3ccc(cc3)Cl
InChi [?]:
InChI=1/C28H35ClN4O4/c1-19(2)16-32(27(35)18-37-23-11-7-20(29)8-12-23)17-26(34)30-25-15-24(28(3,4)5)31-33(25)21-9-13-22(36-6)14-10-21/h7-15,19H,16-18H2,1-6H3,(H,30,34)
InChi Info:
AuxInfo=1/1/N:1,3,24,25,26,22,33,35,16,20,32,36,17,19,11,4,6,29,2,34,15,18,31,12,10,7,27,23,37,9,13,5,14,8,28,21,30/E:(1,2)(3,4,5)(7,8)(9,10)(11,12)(13,14)/rA:37nCCCCNCCONCCCNNCCCCCCOCCCCCCOCOCCCCCCCl/rB:s1;s2;s2;s4;s5;s6;d7;s7;s9;d10;s11;d12;s10s13;s14;s15;d16;s17;d18;d15s19;s18;s21;s12;s23;s23;s23;s5;d27;s27;s29;s30;s31;d32;s33;d34;d31s35;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H35ClN4O4 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.2029 |
Area: | 812.822 |
Solvation: | -7.11769 |
Coulombic: | -57.6494 |
Bond Count [?]
All: | 39 |
Single: | 29 |
Double: | 10 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 527.055 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.13 |
LogP (Chemaxon): | 5.45 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|